PubChemLite - Chembl16387 (C27H30N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC(=C5)N)O

InChI

InChI=1S/C27H30N2O5S/c28-19-8-6-10-21(16-19)35(32,33)29-20-9-5-7-18(15-20)24(17-13-14-17)25-26(30)22-11-3-1-2-4-12-23(22)34-27(25)31/h5-10,15-17,24,29-30H,1-4,11-14,28H2

InChIKey

AOZZDVARVHBKHM-UHFFFAOYSA-N

Compound name

3-amino-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.19481	168.3
[M+Na]+	517.17675	172.2
[M-H]-	493.18025	173.5
[M+NH4]+	512.22135	169.1
[M+K]+	533.15069	171.2
[M+H-H2O]+	477.18479	164.0
[M+HCOO]-	539.18573	173.8
[M+CH3COO]-	553.20138	171.2
[M+Na-2H]-	515.16220	168.2
[M]+	494.18698	169.0
[M]-	494.18808	169.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19481

168.3

[M+Na]+

517.17675

172.2

[M-H]-

493.18025

173.5

[M+NH4]+

512.22135

169.1

[M+K]+

533.15069

171.2

[M+H-H2O]+

477.18479

164.0

[M+HCOO]-

539.18573

173.8

[M+CH3COO]-

553.20138

171.2

[M+Na-2H]-

515.16220

168.2

[M]+

494.18698

169.0

[M]-

494.18808

169.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl16387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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